MMsINC Database Search


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MMsINC code: MMs02870446

Type: Neutral
Formula: C₂₀H₁₅ClO₂

SMILES:

Clc1cc(ccc1)C(OC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C20H15ClO2/c21-18-13-7-12-17(14-18)20(22)23-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6712 kcal/mol

Physical Properties
Molecular Weight: 322.791 g/mol	logS: -6.0367	SlogP: 5.3819	Reactive groups: 0

Topological Properties
Globularity: 0.185163	Sterimol/B1: 2.29229	Sterimol/B2: 3.97958	Sterimol/B3: 4.22835
Sterimol/B4: 9.19766	Sterimol/L: 13.8335

Surface and Volume Properties
Accessible surface: 572.846	Positive charged surface: 258.405	Negative charged surface: 314.441	Volume: 309
Hydrophobic surface: 543.378	Hydrophilic surface: 29.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.